#------------------------------------------------------------------------------
#$Date: 2020-12-09 04:11:13 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1559725
loop_
_publ_author_name
'Hu, Xiangquan'
'Feng, Sisi'
'Du, Jialei'
'Shao, Li'
'Lang, Jinxin'
'Zhang, Chen'
'Kelley, Steven P.'
'Lin, Jian'
'Dalgarno, Scott J.'
'Atwood, David A.'
'Atwood, Jerry L.'
_publ_section_title
;
 Controlled hierarchical self-assembly of networked coordination
 nanocapsules via the use of molecular chaperones
;
_journal_issue                   46
_journal_name_full               'Chemical Science'
_journal_page_first              12547
_journal_page_last               12552
_journal_paper_doi               10.1039/D0SC05002D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C250 H140 Mn24 N2 O130'
_chemical_formula_sum            'C250 H258 Mn24 N2 O130'
_chemical_formula_weight         6689.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-04 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.026(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.3705(17)
_cell_length_b                   32.550(2)
_cell_length_c                   22.5838(17)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.19
_cell_volume                     16381(2)
_computing_cell_refinement       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            223225
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.386
_diffrn_reflns_theta_max         23.386
_diffrn_reflns_theta_min         1.229
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             6824
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.443
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.678
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1581
_refine_ls_number_reflns         23785
_refine_ls_number_restraints     1534
_refine_ls_restrained_S_all      1.661
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_gt           0.1318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3923
_refine_ls_wR_factor_ref         0.4373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14496
_reflns_number_total             23785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05002d2.cif
_cod_data_source_block           s1_a_sq
_cod_database_code               1559725
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.844
_shelx_estimated_absorpt_t_min   0.800
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C34-C33 = C33-C32
 1.54 with sigma of 0.02
 C73-C72 = C74-C73 = C76-C75 = C77-C76
 1.54 with sigma of 0.02
 C30-C29 = C30-C31
 1.54 with sigma of 0.02
 C31-O37
 1.48 with sigma of 0.02
 C80-C79
 1.54 with sigma of 0.02
 O44-C80
 1.48 with sigma of 0.02
 C73-C72 = C74-C73
 1.54 with sigma of 0.02
 C73-C74' = C74-C73 = C73-C72
 1.54 with sigma of 0.02
 O42-C74
 1.48 with sigma of 0.02
 O42'-C74'
 1.48 with sigma of 0.02
 C79-C80'
 1.54 with sigma of 0.02
 O46'-C114
 1.48 with sigma of 0.02
 C114-C113
 1.54 with sigma of 0.02
 C79-C78 = C79'-C78 = C80-C79 = C80'-C79'
 1.54 with sigma of 0.02
 O44-C80 = O44'-C80'
 1.48 with sigma of 0.02
 C3'P-C4'P = C4'P-C5'P
 1.54 with sigma of 0.02
 C115-C116
 1.54 with sigma of 0.02
 C2P-C3'P
 1.54 with sigma of 0.02
 N1P-C5'P
 1.48 with sigma of 0.02
 O46'-C113
 -2.3 with sigma of 0.02
 C118-C108 = C119-C118 = C120-C119
 1.54 with sigma of 0.02
 O48-C120
 1.48 with sigma of 0.02
 O46-C114
 1.48 with sigma of 0.02
 C113-O46
 -2.3 with sigma of 0.02
 C34-C33
 -2.3 with sigma of 0.02
 C34-C33 = C34'-C33
 1.54 with sigma of 0.02
 O38-C34' = O38-C34
 1.48 with sigma of 0.02
 O38-C33
 -2.3 with sigma of 0.02
 O43-C77
 1.48 with sigma of 0.02
 O47-C117
 1.48 with sigma of 0.02
 C117-C116 = C116-C115 = C115-C101
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C80' \\sim C80: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Uiso(C2P)=Uiso(C3P)=Uiso(C4P)=Uiso(C5P)=Uiso(C4'P)=Uiso(C3'P)=Uiso(C5'P)=
 FVAR(1)
 Fixed Sof: H11C(0.5) H11D(0.5) H11E(0.5) H11F(0.5) H78A(0.5) H78B(0.5)
 H78C(0.5) H78D(0.5) C79(0.5) H79A(0.5) H79B(0.5) C34(0.5) C74(0.5) O44(0.5)
 C80(0.5) H80A(0.5) H80B(0.5) O42(0.5) O42'(0.5) C74'(0.5) C80'(0.5) H80C(0.5)
 H80D(0.5) C79'(0.5) H79C(0.5) H79D(0.5) O44'(0.5) C3P(0.5) C4P(0.5) C5P(0.5)
 C4'P(0.5) C3'P(0.5) C5'P(0.5) C119(0.5) O48(0.5) C120(0.5) O48'(0.5) C19'(0.5)
 C20'(0.5) O46(0.5) C34'(0.5) O43(0.5)
6.a Free rotating group:
 C1P(C2P,O2P,O1P,C3P,N1P,C4P,C5P)
6.b Ternary CH refined with riding coordinates:
 C87(H87), C14(H14), C28(H28), C21(H21), C7(H7), C47(H47), C94(H94),
 C108(H108), C61(H61), C101(H101), C68(H68), C54(H54)
6.c Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C38(H38A,H38B), C69(H69A,H69B), C109(H10A,H10B), C32(H32A,
 H32B), C70(H70A,H70B), C29(H29A,H29B), C112(H11A,H11B), C118(H11C,H11D),
 C118(H11E,H11F), C110(H11G,H11H), C111(H11I,H11J), C75(H75A,H75B), C78(H78A,
 H78B), C78(H78C,H78D), C71(H71A,H71B), C39(H39A,H39B), C115(H11K,H11L),
 C79(H79A,H79B), C76(H76A,H76B), C40(H40A,H40B), C36(H36A,H36B), C113(H11M,
 H11N), C72(H72A,H72B), C80(H80A,H80B), C80'(H80C,H80D), C79'(H79C,H79D)
6.d Aromatic/amide H refined with riding coordinates:
 C100(H100), C53(H53), C27(H27), C20(H20), C5(H5), C13(H13), C85(H85),
 C67(H67), C93(H93), C60(H60), C45(H45), C107(H107)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn 0.79211(9) 0.60856(5) 0.48342(7) 0.0650(5) Uani 1 1 d . U . . .
Mn12 Mn 0.25835(9) 0.35906(6) 0.36555(8) 0.0669(6) Uani 1 1 d . U . . .
Mn1 Mn 0.81304(9) 0.53511(6) 0.61779(7) 0.0671(6) Uani 1 1 d . U . . .
Mn10 Mn 0.44627(9) 0.38575(6) 0.79189(8) 0.0718(6) Uani 1 1 d . U . . .
Mn11 Mn 0.62346(10) 0.35677(7) 0.70849(9) 0.0871(7) Uani 1 1 d . U . . .
Mn4 Mn 0.61879(10) 0.50493(6) 0.21436(11) 0.0883(7) Uani 1 1 d . U . . .
Mn3 Mn 0.29436(11) 0.40392(6) 0.70942(12) 0.0985(8) Uani 1 1 d . U . . .
Mn7 Mn 0.68620(12) 0.32049(7) 0.56348(11) 0.1122(10) Uani 1 1 d . U . . .
Mn9 Mn 0.44098(9) 0.31694(9) 0.30001(14) 0.1272(12) Uani 1 1 d . U . . .
Mn5 Mn 0.57553(9) 0.37137(10) 0.23976(16) 0.1517(16) Uani 1 1 d . U . . .
Mn8 Mn 0.22782(15) 0.60014(10) 0.34129(14) 0.1580(17) Uani 1 1 d . U . . .
Mn6 Mn 0.59907(10) 0.30543(11) 0.37975(15) 0.1555(16) Uani 1 1 d . U . . .
O27 O 0.4674(3) 0.3249(2) 0.7642(3) 0.0519(16) Uani 1 1 d . U . . .
O16 O 0.5618(3) 0.4738(2) 0.1463(3) 0.0550(17) Uani 1 1 d . U . . .
O3 O 0.8306(3) 0.5735(2) 0.4168(3) 0.0521(17) Uani 1 1 d . U . . .
O18 O 0.4663(3) 0.60178(19) 0.1634(3) 0.0499(17) Uani 1 1 d . U . . .
O6 O 0.6898(4) 0.4619(2) 0.2078(3) 0.0590(18) Uani 1 1 d . U . . .
O22 O 0.1779(3) 0.4856(2) 0.2924(3) 0.0517(17) Uani 1 1 d . U . . .
O24 O 0.2733(3) 0.3580(2) 0.2732(3) 0.0597(18) Uani 1 1 d . U . . .
O1 O 0.8612(3) 0.4854(2) 0.5821(3) 0.0564(18) Uani 1 1 d . U . . .
O36 O 0.2235(3) 0.3361(2) 0.5688(3) 0.0583(19) Uani 1 1 d . U . . .
O4 O 0.7902(3) 0.5699(2) 0.3122(3) 0.0558(18) Uani 1 1 d . U . . .
O25 O 0.2719(3) 0.3442(2) 0.6720(3) 0.0615(18) Uani 1 1 d . U . . .
O34 O 0.2935(3) 0.2987(2) 0.3856(3) 0.0532(17) Uani 1 1 d . U . . .
O30 O 0.6332(4) 0.2677(2) 0.5425(3) 0.065(2) Uani 1 1 d . U . . .
O9 O 0.6949(3) 0.3034(2) 0.3954(4) 0.070(2) Uani 1 1 d . U . . .
O7 O 0.6646(3) 0.3910(2) 0.2301(4) 0.066(2) Uani 1 1 d . U . . .
O10 O 0.7456(3) 0.3072(2) 0.4979(3) 0.070(2) Uani 1 1 d . U . . .
O23 O 0.2215(4) 0.4151(2) 0.3391(3) 0.068(2) Uani 1 1 d . U . . .
O17 O 0.5617(4) 0.5519(2) 0.1867(3) 0.067(2) Uani 1 1 d . U . . .
O5 O 0.6916(4) 0.5391(2) 0.2496(3) 0.069(2) Uani 1 1 d . U . . .
O19 O 0.3718(3) 0.6222(2) 0.2015(3) 0.066(2) Uani 1 1 d . U . . .
O15 O 0.5351(3) 0.4015(2) 0.1625(4) 0.068(2) Uani 1 1 d . U . . .
O31 O 0.5859(3) 0.2595(2) 0.4426(4) 0.074(2) Uani 1 1 d . U . . .
O2 O 0.8126(3) 0.5528(2) 0.5287(3) 0.0618(19) Uani 1 1 d . U . . .
O28 O 0.5623(4) 0.3084(2) 0.7243(3) 0.070(2) Uani 1 1 d . U . . .
O33 O 0.3905(3) 0.2783(2) 0.3524(4) 0.074(2) Uani 1 1 d . U . . .
O12 O 0.8476(4) 0.4125(2) 0.6085(4) 0.080(3) Uani 1 1 d . U . . .
O13 O 0.3693(3) 0.3365(2) 0.2391(4) 0.073(2) Uani 1 1 d . U . . .
O21 O 0.2041(3) 0.5577(2) 0.2730(4) 0.074(2) Uani 1 1 d . U . . .
O26 O 0.3682(4) 0.3708(2) 0.7425(3) 0.073(2) Uani 1 1 d . U . . .
O35 O 0.2410(4) 0.3530(2) 0.4531(3) 0.074(2) Uani 1 1 d . U . . .
O45 O 0.5756(4) 0.1141(3) 0.7872(4) 0.087(3) Uani 1 1 d . U . . .
O41 O 0.4118(4) 0.3638(3) -0.1223(3) 0.084(3) Uani 1 1 d . U . . .
O29 O 0.6381(4) 0.3170(2) 0.6379(4) 0.082(3) Uani 1 1 d . U . . .
O20 O 0.2948(5) 0.6125(3) 0.2842(4) 0.106(4) Uani 1 1 d . U . . .
C52 C 0.4145(4) 0.5501(3) 0.1028(4) 0.044(2) Uani 1 1 d . U . . .
O8 O 0.6234(3) 0.3402(3) 0.3102(5) 0.096(3) Uani 1 1 d . U . . .
C51 C 0.4638(5) 0.5631(3) 0.1381(4) 0.045(2) Uani 1 1 d . U . . .
C83 C 0.4195(5) 0.3082(3) 0.7318(4) 0.051(2) Uani 1 1 d . U . . .
C6 C 0.9067(4) 0.4667(3) 0.4913(4) 0.048(2) Uani 1 1 d . U . . .
C12 C 0.7922(5) 0.4497(3) 0.2458(4) 0.048(2) Uani 1 1 d . U . . .
C1 C 0.8709(5) 0.4931(3) 0.5224(5) 0.051(2) Uani 1 1 d . U . . .
C84 C 0.4203(5) 0.2683(3) 0.7111(4) 0.049(2) Uani 1 1 d . U . . .
C11 C 0.7423(5) 0.4756(3) 0.2373(4) 0.048(2) Uani 1 1 d . U . . .
C49 C 0.5121(5) 0.4975(3) 0.1302(4) 0.050(2) Uani 1 1 d . U . . .
C9 C 0.7938(5) 0.5306(3) 0.2901(4) 0.051(2) Uani 1 1 d . U . . .
C8 C 0.8435(5) 0.5067(3) 0.3013(4) 0.046(2) Uani 1 1 d . U . . .
C65 C 0.2497(4) 0.3926(3) 0.2433(4) 0.046(2) Uani 1 1 d . U . . .
C3 C 0.8567(4) 0.5377(3) 0.4388(4) 0.048(2) Uani 1 1 d . U . . .
C87 C 0.4754(5) 0.2420(3) 0.7234(5) 0.049(2) Uani 1 1 d . U . . .
H87 H 0.496899 0.253418 0.760515 0.059 Uiso 1 1 calc R . . . .
C44 C 0.4376(5) 0.4112(3) 0.1108(5) 0.050(2) Uani 1 1 d . U . . .
C19 C 0.7830(5) 0.3322(3) 0.3564(4) 0.047(2) Uani 1 1 d . U . . .
C100 C 0.4466(5) 0.2101(3) 0.4736(5) 0.056(2) Uani 1 1 d . U . . .
H100 H 0.432093 0.190601 0.500242 0.067 Uiso 1 1 calc R . . . .
C48 C 0.4646(5) 0.4837(3) 0.0933(4) 0.047(2) Uani 1 1 d . U . . .
O11 O 0.7582(5) 0.3554(3) 0.5928(4) 0.122(4) Uani 1 1 d . U . . .
C53 C 0.4160(5) 0.5110(3) 0.0786(4) 0.049(2) Uani 1 1 d . U . . .
H53 H 0.383702 0.502208 0.051440 0.058 Uiso 1 1 calc R . . . .
C22 C 0.8318(4) 0.3378(3) 0.4578(4) 0.046(2) Uani 1 1 d . U . . .
C14 C 0.7919(4) 0.4069(3) 0.2251(4) 0.047(2) Uani 1 1 d . U . . .
H14 H 0.760986 0.406116 0.190343 0.056 Uiso 1 1 calc R . . . .
C2 C 0.8470(4) 0.5270(3) 0.4982(4) 0.047(2) Uani 1 1 d . U . . .
C27 C 0.8753(4) 0.3670(3) 0.4643(4) 0.047(2) Uani 1 1 d . U . . .
H27 H 0.900978 0.370075 0.433242 0.056 Uiso 1 1 calc R . . . .
C28 C 0.9320(5) 0.4268(3) 0.5194(5) 0.051(2) Uani 1 1 d . U . . .
H28 H 0.940560 0.432607 0.562828 0.061 Uiso 1 1 calc R . . . .
C20 C 0.8047(5) 0.3576(3) 0.3125(4) 0.047(2) Uani 1 1 d . U . . .
H20 H 0.846879 0.360746 0.311820 0.056 Uiso 1 1 calc R . . . .
C103 C 0.2861(4) 0.2882(3) 0.4427(4) 0.049(2) Uani 1 1 d . U . . .
C106 C 0.2694(4) 0.2700(3) 0.5607(5) 0.051(2) Uani 1 1 d . U . . .
C86 C 0.3182(5) 0.2768(3) 0.6636(5) 0.050(2) Uani 1 1 d . U . . .
C26 C 0.8848(5) 0.3935(3) 0.5145(5) 0.049(2) Uani 1 1 d . U . . .
C63 C 0.2003(4) 0.4581(3) 0.2534(4) 0.048(2) Uani 1 1 d . U . . .
C18 C 0.7213(5) 0.3271(3) 0.3551(5) 0.058(3) Uani 1 1 d . U . . .
C21 C 0.8243(4) 0.3115(3) 0.4037(4) 0.046(2) Uani 1 1 d . U . . .
H21 H 0.801682 0.286844 0.415896 0.055 Uiso 1 1 calc R . . . .
C88 C 0.5174(5) 0.2489(3) 0.6747(5) 0.057(3) Uani 1 1 d . U . . .
C10 C 0.7426(5) 0.5151(3) 0.2594(5) 0.055(2) Uani 1 1 d . U . . .
C105 C 0.2502(5) 0.3064(3) 0.5364(5) 0.051(2) Uani 1 1 d . U . . .
C16 C 0.7064(5) 0.3722(3) 0.2703(5) 0.059(3) Uani 1 1 d . U . . .
C64 C 0.2222(5) 0.4216(3) 0.2770(4) 0.050(2) Uani 1 1 d . U . . .
C5 C 0.9138(4) 0.4767(3) 0.4335(4) 0.049(2) Uani 1 1 d . U . . .
H5 H 0.935474 0.458256 0.410667 0.058 Uiso 1 1 calc R . . . .
O32 O 0.5096(4) 0.2950(3) 0.3601(6) 0.127(5) Uani 1 1 d . U . . .
C62 C 0.2046(4) 0.4654(3) 0.1945(4) 0.047(2) Uani 1 1 d . U . . .
C46 C 0.3523(5) 0.3770(3) 0.1501(5) 0.053(2) Uani 1 1 d . U . . .
C50 C 0.5131(5) 0.5381(3) 0.1517(4) 0.048(2) Uani 1 1 d . U . . .
O14 O 0.4877(4) 0.3496(3) 0.2411(5) 0.114(4) Uani 1 1 d . U . . .
C13 C 0.8422(5) 0.4668(3) 0.2785(4) 0.051(2) Uani 1 1 d . U . . .
H13 H 0.877207 0.450330 0.285594 0.062 Uiso 1 1 calc R . . . .
C85 C 0.3698(5) 0.2534(3) 0.6775(4) 0.050(2) Uani 1 1 d . U . . .
H85 H 0.370529 0.225902 0.663397 0.060 Uiso 1 1 calc R . . . .
C67 C 0.2309(4) 0.4364(3) 0.1609(5) 0.052(2) Uani 1 1 d . U . . .
H67 H 0.233918 0.442152 0.120042 0.062 Uiso 1 1 calc R . . . .
C93 C 0.5164(5) 0.2226(3) 0.6251(4) 0.047(2) Uani 1 1 d . U . . .
H93 H 0.488596 0.200488 0.622448 0.057 Uiso 1 1 calc R . . . .
C15 C 0.7680(5) 0.3777(3) 0.2712(5) 0.048(2) Uani 1 1 d . U . . .
C66 C 0.2532(4) 0.3994(3) 0.1833(4) 0.046(2) Uani 1 1 d . U . . .
C104 C 0.2579(5) 0.3156(3) 0.4769(5) 0.053(2) Uani 1 1 d . U . . .
C4 C 0.8912(4) 0.5120(3) 0.4066(4) 0.046(2) Uani 1 1 d . U . . .
C7 C 0.8980(4) 0.5226(3) 0.3408(5) 0.052(2) Uani 1 1 d . U . . .
H7 H 0.897080 0.553239 0.337700 0.062 Uiso 1 1 calc R . . . .
C35 C 0.8825(5) 0.2944(3) 0.3821(4) 0.050(3) Uiso 1 1 d . U . . .
H35A H 0.904532 0.317003 0.364239 0.060 Uiso 1 1 calc R . . . .
H35B H 0.908236 0.283780 0.416651 0.060 Uiso 1 1 calc R . . . .
C41 C 0.3897(5) 0.3604(3) 0.1947(5) 0.061(3) Uani 1 1 d . U . . .
C47 C 0.4636(5) 0.4401(3) 0.0682(4) 0.051(2) Uani 1 1 d . U . . .
H47 H 0.506340 0.431667 0.065735 0.061 Uiso 1 1 calc R . . . .
C60 C 0.2708(5) 0.5442(3) 0.1318(5) 0.049(2) Uani 1 1 d . U . . .
H60 H 0.266331 0.527833 0.096857 0.059 Uiso 1 1 calc R . . . .
C45 C 0.3766(5) 0.4028(3) 0.1083(5) 0.053(2) Uani 1 1 d . U . . .
H45 H 0.350577 0.414798 0.077606 0.063 Uiso 1 1 calc R . . . .
C102 C 0.3061(4) 0.2502(3) 0.4669(5) 0.051(2) Uani 1 1 d . U . . .
C81 C 0.3195(5) 0.3172(3) 0.6851(4) 0.050(2) Uani 1 1 d . U . . .
C95 C 0.5082(5) 0.2181(3) 0.4785(5) 0.058(2) Uani 1 1 d . U . . .
C92 C 0.5532(5) 0.2275(3) 0.5809(5) 0.051(2) Uani 1 1 d . U . . .
C82 C 0.3683(5) 0.3317(3) 0.7195(4) 0.051(2) Uani 1 1 d . U . . .
C59 C 0.2305(5) 0.5386(3) 0.1746(5) 0.052(2) Uani 1 1 d . U . . .
O40 O 1.1117(4) 0.3771(4) 0.4762(4) 0.100(3) Uani 1 1 d . U . . .
C38 C 0.9916(5) 0.4137(3) 0.4971(5) 0.059(3) Uani 1 1 d . U . . .
H38A H 0.984226 0.405369 0.454918 0.071 Uiso 1 1 calc R . . . .
H38B H 1.018761 0.437777 0.498627 0.071 Uiso 1 1 calc R . . . .
C69 C 0.4320(6) 0.4370(3) 0.0048(4) 0.061(3) Uani 1 1 d . U . . .
H69A H 0.388362 0.441195 0.006895 0.073 Uiso 1 1 calc R . . . .
H69B H 0.446688 0.459549 -0.019571 0.073 Uiso 1 1 calc R . . . .
C55 C 0.3175(5) 0.5728(3) 0.1376(5) 0.054(2) Uani 1 1 d . U . . .
C109 C 0.4649(5) 0.1976(3) 0.7363(5) 0.054(3) Uani 1 1 d . U . . .
H10A H 0.436493 0.195230 0.767377 0.065 Uiso 1 1 calc R . . . .
H10B H 0.446706 0.183882 0.699943 0.065 Uiso 1 1 calc R . . . .
C32 C 0.8483(5) 0.3915(3) 0.2017(5) 0.062(3) Uani 1 1 d D U . . .
H32A H 0.843395 0.361993 0.191734 0.075 Uiso 1 1 calc R . . . .
H32B H 0.881755 0.394041 0.233166 0.075 Uiso 1 1 calc R . . . .
C107 C 0.2979(5) 0.2418(3) 0.5249(5) 0.055(3) Uani 1 1 d . U . . .
H107 H 0.311780 0.216423 0.541596 0.066 Uiso 1 1 calc R . . . .
C94 C 0.5496(5) 0.2003(3) 0.5260(5) 0.053(2) Uani 1 1 d . U . . .
H94 H 0.590354 0.201390 0.510918 0.063 Uiso 1 1 calc R . . . .
C56 C 0.3267(5) 0.5943(3) 0.1898(5) 0.062(3) Uani 1 1 d . U . . .
C43 C 0.4749(5) 0.3940(3) 0.1558(5) 0.057(3) Uani 1 1 d . U . . .
C89 C 0.5592(5) 0.2815(3) 0.6788(5) 0.061(3) Uani 1 1 d . U . . .
C57 C 0.2878(6) 0.5906(4) 0.2336(6) 0.079(4) Uani 1 1 d . U . . .
C91 C 0.5947(5) 0.2607(3) 0.5868(5) 0.064(3) Uani 1 1 d . U . . .
C25 C 0.8459(5) 0.3880(3) 0.5587(5) 0.065(3) Uani 1 1 d . U . . .
C90 C 0.5974(5) 0.2863(3) 0.6335(5) 0.063(3) Uani 1 1 d . U . . .
C99 C 0.4051(5) 0.2284(3) 0.4329(5) 0.061(3) Uani 1 1 d . U . . .
C108 C 0.2641(5) 0.2614(3) 0.6273(5) 0.057(2) Uani 1 1 d D U . . .
H108 H 0.229034 0.277500 0.639168 0.069 Uiso 1 1 calc R . . . .
C61 C 0.1816(5) 0.5064(3) 0.1681(5) 0.056(2) Uani 1 1 d . U . . .
H61 H 0.149424 0.515816 0.193041 0.067 Uiso 1 1 calc R . . . .
C17 C 0.6826(5) 0.3464(4) 0.3124(6) 0.072(3) Uani 1 1 d . U . . .
C96 C 0.5276(5) 0.2472(3) 0.4404(5) 0.060(3) Uani 1 1 d . U . . .
C70 C 0.4413(5) 0.3975(3) -0.0254(5) 0.063(3) Uani 1 1 d . U . . .
H70A H 0.437011 0.374563 0.002653 0.075 Uiso 1 1 calc R . . . .
H70B H 0.482360 0.396593 -0.038459 0.075 Uiso 1 1 calc R . . . .
C42 C 0.4508(5) 0.3666(4) 0.1974(6) 0.072(3) Uani 1 1 d . U . . .
C101 C 0.3392(5) 0.2201(3) 0.4288(6) 0.062(3) Uani 1 1 d D U . . .
H101 H 0.324068 0.225795 0.386615 0.074 Uiso 1 1 calc R . . . .
C68 C 0.2842(5) 0.3689(3) 0.1459(5) 0.056(2) Uani 1 1 d . U . . .
H68 H 0.279313 0.341588 0.165128 0.067 Uiso 1 1 calc R . . . .
C29 C 0.9581(5) 0.5088(4) 0.3213(5) 0.068(3) Uiso 1 1 d D U . . .
H29A H 0.990120 0.518527 0.351052 0.082 Uiso 1 1 calc R . . . .
H29B H 0.959170 0.478429 0.321426 0.082 Uiso 1 1 calc R . . . .
C98 C 0.4260(5) 0.2587(4) 0.3923(6) 0.066(3) Uani 1 1 d . U . . .
C112 C 0.5389(6) 0.1546(3) 0.5415(5) 0.073(4) Uani 1 1 d . U . . .
H11A H 0.564744 0.146813 0.577642 0.088 Uiso 1 1 calc R . . . .
H11B H 0.496518 0.150469 0.549563 0.088 Uiso 1 1 calc R . . . .
C58 C 0.2379(5) 0.5615(4) 0.2240(5) 0.067(3) Uani 1 1 d . U . . .
C118 C 0.2519(6) 0.2158(3) 0.6401(5) 0.072(3) Uiso 1 1 d D U . . .
H11C H 0.218934 0.205592 0.611791 0.087 Uiso 0.5 1 calc R . P A 1
H11D H 0.288218 0.199346 0.634757 0.087 Uiso 0.5 1 calc R . P A 1
H11E H 0.281138 0.199168 0.620011 0.087 Uiso 0.5 1 calc R . P B 2
H11F H 0.260396 0.211355 0.683383 0.087 Uiso 0.5 1 calc R . P B 2
C110 C 0.5223(5) 0.1769(4) 0.7568(6) 0.076(3) Uani 1 1 d . U . . .
H11G H 0.542482 0.193023 0.789891 0.091 Uiso 1 1 calc R . . . .
H11H H 0.548692 0.177090 0.723818 0.091 Uiso 1 1 calc R . . . .
C111 C 0.5158(6) 0.1336(4) 0.7772(7) 0.083(4) Uani 1 1 d . U . . .
H11I H 0.495742 0.133214 0.814502 0.100 Uiso 1 1 calc R . . . .
H11J H 0.490695 0.117905 0.746754 0.100 Uiso 1 1 calc R . . . .
C75 C 0.1520(6) 0.5025(4) 0.1038(5) 0.071(3) Uiso 1 1 d D U . . .
H75A H 0.182806 0.493851 0.077473 0.085 Uiso 1 1 calc R . . . .
H75B H 0.121004 0.480739 0.102675 0.085 Uiso 1 1 calc R . . . .
C97 C 0.4874(6) 0.2668(4) 0.3989(6) 0.078(3) Uani 1 1 d . U . . .
C78 C 0.2552(6) 0.3645(4) 0.0831(5) 0.072(3) Uani 1 1 d D U . . .
H78A H 0.249612 0.392842 0.067638 0.086 Uiso 0.5 1 calc R . P C 1
H78B H 0.214503 0.353505 0.086965 0.086 Uiso 0.5 1 calc R . P C 1
H78C H 0.264436 0.388559 0.058618 0.086 Uiso 0.5 1 calc R . P D 2
H78D H 0.211132 0.361857 0.082949 0.086 Uiso 0.5 1 calc R . P D 2
C71 C 0.3951(7) 0.3926(4) -0.0796(5) 0.084(4) Uani 1 1 d . U . . .
H71A H 0.356313 0.384030 -0.065620 0.100 Uiso 1 1 calc R . . . .
H71B H 0.388956 0.419685 -0.099229 0.100 Uiso 1 1 calc R . . . .
C39 C 1.0220(6) 0.3802(4) 0.5300(6) 0.076(3) Uani 1 1 d . U . . .
H39A H 0.991687 0.360232 0.541577 0.091 Uiso 1 1 calc R . . . .
H39B H 1.043257 0.391232 0.566933 0.091 Uiso 1 1 calc R . . . .
C115 C 0.3229(6) 0.1751(4) 0.4406(6) 0.081(4) Uiso 1 1 d D U . . .
H11K H 0.341565 0.157865 0.411180 0.098 Uiso 1 1 calc R . . E .
H11L H 0.341928 0.167577 0.480334 0.098 Uiso 1 1 calc R . . E .
O39 O 0.8602(6) 0.2068(4) 0.4094(6) 0.142(4) Uiso 1 1 d . U . . .
C33 C 0.8644(6) 0.4148(4) 0.1465(6) 0.093(4) Uiso 1 1 d D U . . .
C79 C 0.2799(11) 0.3400(6) 0.0335(10) 0.062(6) Uiso 0.5 1 d D U P F 1
H79A H 0.323549 0.344461 0.032516 0.074 Uiso 0.5 1 calc R . P F 1
H79B H 0.259237 0.347298 -0.005684 0.074 Uiso 0.5 1 calc R . P F 1
C76 C 0.1225(8) 0.5428(5) 0.0791(7) 0.112(5) Uiso 1 1 d D U . . .
H76A H 0.105788 0.558009 0.111786 0.134 Uiso 1 1 calc R . . . .
H76B H 0.153380 0.560290 0.062874 0.134 Uiso 1 1 calc R . . . .
C40 C 1.0684(6) 0.3574(5) 0.4929(7) 0.092(4) Uani 1 1 d . U . . .
H40A H 1.084813 0.333882 0.517033 0.111 Uiso 1 1 calc R . . . .
H40B H 1.045827 0.345761 0.457113 0.111 Uiso 1 1 calc R . . . .
C31 C 1.0425(10) 0.5333(8) 0.2676(13) 0.192(10) Uiso 1 1 d D U . . .
O37 O 1.0555(10) 0.4900(7) 0.2616(10) 0.238(9) Uiso 1 1 d D U . . .
C36 C 0.8717(8) 0.2615(5) 0.3384(7) 0.111(5) Uiso 1 1 d . U . . .
H36A H 0.911039 0.248968 0.332468 0.133 Uiso 1 1 calc R . . . .
H36B H 0.857088 0.274590 0.300212 0.133 Uiso 1 1 calc R . . . .
C30 C 0.9721(8) 0.5238(6) 0.2606(7) 0.122(6) Uiso 1 1 d D U . . .
C37 C 0.8284(11) 0.2265(8) 0.3494(11) 0.159(8) Uiso 1 1 d . U . . .
C113 C 0.5537(10) 0.1279(6) 0.4894(9) 0.137(7) Uiso 1 1 d D U . . .
H11M H 0.587593 0.139632 0.469684 0.164 Uiso 1 1 calc R . . . .
H11N H 0.518484 0.125417 0.459845 0.164 Uiso 1 1 calc R . . . .
C116 C 0.2570(8) 0.1636(8) 0.4386(12) 0.167(9) Uiso 1 1 d D U . G 2
O49 O 0.9106(4) 0.5630(3) 0.6245(4) 0.077(2) Uiso 1 1 d . U . . .
O63 O 0.1653(5) 0.3320(3) 0.3410(4) 0.099(3) Uiso 1 1 d . U . . .
C54 C 0.3607(5) 0.5785(3) 0.0900(4) 0.050(2) Uani 1 1 d . U . . .
H54 H 0.376177 0.607292 0.093836 0.061 Uiso 1 1 calc R . . . .
C72 C 0.3307(5) 0.5740(4) 0.0269(4) 0.064(3) Uani 1 1 d D U . . .
H72A H 0.294694 0.591796 0.022312 0.077 Uiso 1 1 calc R . . . .
H72B H 0.317514 0.545239 0.020429 0.077 Uiso 1 1 calc R . . . .
C73 C 0.3731(5) 0.5858(4) -0.0201(5) 0.080(4) Uiso 1 1 d D U . . .
O61 O 0.4747(8) 0.4127(6) 0.7048(8) 0.200(7) Uiso 1 1 d . U . . .
O52 O 0.5703(7) 0.4902(5) 0.2910(7) 0.168(5) Uiso 1 1 d . U . . .
O62 O 0.5669(7) 0.4026(5) 0.6633(7) 0.176(6) Uiso 1 1 d . U . . .
O50 O 0.7232(8) 0.5033(5) 0.5961(8) 0.185(6) Uiso 1 1 d . U . . .
O64 O 0.3425(10) 0.3881(7) 0.3884(9) 0.230(8) Uiso 1 1 d . U . . .
O51 O 0.2557(10) 0.3785(7) 0.8071(9) 0.239(9) Uiso 1 1 d . U . . .
O57 O 0.6334(9) 0.3722(6) 0.5120(9) 0.217(8) Uiso 1 1 d . U . . .
O56 O 0.6018(13) 0.2388(9) 0.3054(12) 0.299(12) Uiso 1 1 d . U . . .
O53 O 0.5575(11) 0.4323(7) 0.3024(10) 0.250(9) Uiso 1 1 d . U . . .
O1AA O 0.5915(11) 0.3659(8) 0.4352(10) 0.254(10) Uiso 1 1 d . U . . .
C77 C 0.0729(14) 0.5342(11) 0.0307(14) 0.244(15) Uiso 1 1 d D U . . .
C34 C 0.9413(9) 0.4066(14) 0.1326(15) 0.136(13) Uiso 0.5 1 d D U P H 1
C74 C 0.3344(12) 0.5914(8) -0.0789(9) 0.093(8) Uiso 0.5 1 d D U P I 1
O59 O 0.4541(11) 0.2566(7) 0.2361(11) 0.255(10) Uiso 1 1 d . U . . .
O44 O 0.2896(8) 0.2695(5) 0.0041(8) 0.075(5) Uiso 0.5 1 d D U P F 1
C80 C 0.2660(11) 0.2957(6) 0.0508(9) 0.065(6) Uiso 0.5 1 d D U P F 1
H80A H 0.286165 0.288941 0.090419 0.077 Uiso 0.5 1 calc R . P F 1
H80B H 0.222279 0.291632 0.051836 0.077 Uiso 0.5 1 calc R . P F 1
O58 O 0.1604(9) 0.6483(6) 0.2770(9) 0.213(7) Uiso 1 1 d . U . . .
O42 O 0.3008(13) 0.5531(8) -0.0932(13) 0.162(10) Uiso 0.5 1 d D U P I 1
O42' O 0.4283(9) 0.6460(6) -0.0614(8) 0.098(6) Uiso 0.5 1 d D U P I 2
C74' C 0.3929(13) 0.6313(6) -0.0139(11) 0.098(9) Uiso 0.5 1 d D U P I 2
O60 O 0.4329(10) 0.3768(7) 0.3527(10) 0.242(9) Uiso 1 1 d . U . . .
C80' C 0.2432(12) 0.3114(9) 0.0047(11) 0.099(9) Uiso 0.5 1 d D U P F 2
H80C H 0.203594 0.303462 0.017472 0.119 Uiso 0.5 1 calc R . P F 2
H80D H 0.236912 0.335267 -0.022261 0.119 Uiso 0.5 1 calc R . P F 2
C114 C 0.5708(14) 0.0853(8) 0.5174(12) 0.209(12) Uiso 1 1 d D U . . .
O46' O 0.576(3) 0.0630(10) 0.4601(19) 0.55(3) Uiso 1 1 d D U . J 2
C79' C 0.2831(9) 0.3246(6) 0.0590(9) 0.053(6) Uiso 0.5 1 d D U P F 2
H79C H 0.324346 0.329968 0.048172 0.064 Uiso 0.5 1 calc R . P F 2
H79D H 0.284910 0.302727 0.089591 0.064 Uiso 0.5 1 calc R . P F 2
O44' O 0.2660(9) 0.2774(6) -0.0286(9) 0.089(5) Uiso 0.5 1 d D U P F 2
C1P C 0.3457(4) 0.4045(3) 0.5780(4) 0.248(15) Uiso 1 1 d . U . . .
C2P C 0.3985(5) 0.3796(4) 0.5606(6) 0.206(8) Uiso 1 1 d DG U . . .
O2P O 0.3043(4) 0.4120(4) 0.5396(4) 0.130(4) Uiso 1 1 d G U . . .
O1P O 0.3473(6) 0.4157(4) 0.6314(4) 0.163(5) Uiso 1 1 d G U . . .
C3P C 0.4605(4) 0.3975(7) 0.5764(8) 0.206(8) Uiso 0.5 1 d G U P . .
N1P N 0.3960(7) 0.3743(5) 0.4945(6) 0.258(12) Uiso 1 1 d DG U . . .
C4P C 0.4988(6) 0.3762(8) 0.5339(11) 0.206(8) Uiso 0.5 1 d G U P . .
C5P C 0.4594(8) 0.3709(8) 0.4779(9) 0.206(8) Uiso 0.5 1 d G U P . .
C4'P C 0.454(3) 0.3155(18) 0.538(2) 0.206(8) Uiso 0.5 1 d D U P . .
C3'P C 0.412(3) 0.3344(9) 0.580(2) 0.206(8) Uiso 0.5 1 d D U P . .
C5'P C 0.424(3) 0.3343(11) 0.481(2) 0.206(8) Uiso 0.5 1 d D U P . .
C23 C 0.7914(5) 0.3350(3) 0.5007(5) 0.068(3) Uani 1 1 d . U . . .
C24 C 0.7984(6) 0.3588(4) 0.5514(6) 0.083(4) Uani 1 1 d . U . . .
C119 C 0.2354(13) 0.2112(9) 0.7007(9) 0.090(8) Uiso 0.5 1 d D U P K 1
O48 O 0.1483(12) 0.2465(8) 0.7027(12) 0.136(8) Uiso 0.5 1 d D U P K 1
C120 C 0.2080(15) 0.2463(12) 0.7352(18) 0.166(17) Uiso 0.5 1 d D U P K 1
O48' O 0.0945(8) 0.1882(5) 0.6637(7) 0.082(5) Uiso 0.5 1 d . U P K 2
C19' C 0.1914(15) 0.1994(10) 0.6225(14) 0.105(10) Uiso 0.5 1 d . U P K 2
C20' C 0.1465(13) 0.2175(9) 0.6612(12) 0.085(8) Uiso 0.5 1 d . U P K 2
O46 O 0.5401(15) 0.0666(11) 0.5676(14) 0.188(13) Uiso 0.5 1 d D U P J 1
O38 O 0.9247(17) 0.4205(14) 0.0699(14) 0.50(3) Uiso 1 1 d D U . . .
C34' C 0.9065(16) 0.3887(8) 0.1116(15) 0.119(12) Uiso 0.5 1 d D U P H 2
O43 O 0.1137(19) 0.5162(14) -0.0096(18) 0.235(18) Uiso 0.5 1 d D U P L 1
O47 O 0.293(3) 0.157(2) 0.329(3) 0.57(4) Uiso 1 1 d D U . . .
C117 C 0.251(5) 0.148(4) 0.374(2) 0.90(14) Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
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_geom_angle_publ_flag
O3 Mn2 O36 96.8(3) . 3_666 ?
O3 Mn2 O40 88.1(3) . 3_766 ?
O3 Mn2 O2P 96.6(19) . 3_666 ?
O36 Mn2 O40 98.5(4) 3_666 3_766 ?
O36 Mn2 O2P 90.9(18) 3_666 3_666 ?
O2 Mn2 O3 78.3(3) . . ?
O2 Mn2 O36 174.9(3) . 3_666 ?
O2 Mn2 O40 80.1(4) . 3_766 ?
O2 Mn2 O2P 91.1(18) . 3_666 ?
O35 Mn2 O3 175.2(3) 3_666 . ?
O35 Mn2 O36 80.0(3) 3_666 3_666 ?
O35 Mn2 O2 104.9(3) 3_666 . ?
O35 Mn2 O40 89.0(4) 3_666 3_766 ?
O35 Mn2 O2P 86.9(19) 3_666 3_666 ?
O2P Mn2 O40 169.0(18) 3_666 3_766 ?
O24 Mn12 O34 96.0(3) . . ?
O24 Mn12 O63 88.5(3) . . ?
O34 Mn12 O63 90.4(3) . . ?
O23 Mn12 O24 80.0(3) . . ?
O23 Mn12 O34 174.9(3) . . ?
O23 Mn12 O63 86.5(4) . . ?
O23 Mn12 O64 90.0(6) . . ?
O35 Mn12 O24 173.3(3) . . ?
O35 Mn12 O34 78.9(3) . . ?
O35 Mn12 O23 104.9(3) . . ?
O35 Mn12 O63 87.3(4) . . ?
O35 Mn12 O64 92.7(6) . . ?
O64 Mn12 O24 91.9(6) . . ?
O64 Mn12 O34 93.2(6) . . ?
O64 Mn12 O63 176.3(6) . . ?
O22 Mn1 O1 96.3(3) 3_666 . ?
O22 Mn1 O49 92.9(3) 3_666 . ?
O22 Mn1 O50 94.0(5) 3_666 . ?
O1 Mn1 O49 79.7(3) . . ?
O1 Mn1 O50 92.2(5) . . ?
O23 Mn1 O22 79.0(3) 3_666 3_666 ?
O23 Mn1 O1 171.1(3) 3_666 . ?
O23 Mn1 O2 105.4(3) 3_666 . ?
O23 Mn1 O49 92.8(3) 3_666 . ?
O23 Mn1 O50 95.6(5) 3_666 . ?
O2 Mn1 O22 174.2(3) . 3_666 ?
O2 Mn1 O1 78.9(3) . . ?
O2 Mn1 O49 83.3(3) . . ?
O2 Mn1 O50 89.3(5) . . ?
O50 Mn1 O49 170.0(5) . . ?
O27 Mn10 O18 95.5(3) . 3_666 ?
O27 Mn10 O41 93.4(3) . 1_556 ?
O27 Mn10 O61 91.0(5) . . ?
O18 Mn10 O41 91.3(3) 3_666 1_556 ?
O18 Mn10 O61 91.2(5) 3_666 . ?
O17 Mn10 O27 170.8(3) 3_666 . ?
O17 Mn10 O18 78.6(3) 3_666 3_666 ?
O17 Mn10 O41 93.8(3) 3_666 1_556 ?
O17 Mn10 O61 82.1(5) 3_666 . ?
O26 Mn10 O27 79.7(3) . . ?
O26 Mn10 O18 173.7(3) . 3_666 ?
O26 Mn10 O17 105.7(3) . 3_666 ?
O26 Mn10 O41 93.0(4) . 1_556 ?
O26 Mn10 O61 84.9(5) . . ?
O41 Mn10 O61 174.7(5) 1_556 . ?
O19 Mn11 O62 102.0(5) 3_666 . ?
O28 Mn11 O19 93.3(3) . 3_666 ?
O28 Mn11 O62 103.3(5) . . ?
O29 Mn11 O19 156.9(4) . 3_666 ?
O29 Mn11 O28 79.4(3) . . ?
O29 Mn11 O62 101.0(5) . . ?
O20 Mn11 O19 78.5(3) 3_666 3_666 ?
O20 Mn11 O28 156.0(4) 3_666 . ?
O20 Mn11 O29 99.4(3) 3_666 . ?
O20 Mn11 O62 100.4(6) 3_666 . ?
O16 Mn4 O52 99.1(5) . . ?
O6 Mn4 O16 92.3(3) . . ?
O6 Mn4 O52 109.7(5) . . ?
O17 Mn4 O16 79.6(3) . . ?
O17 Mn4 O6 156.2(3) . . ?
O17 Mn4 O5 99.5(3) . . ?
O17 Mn4 O52 93.8(5) . . ?
O5 Mn4 O16 156.8(3) . . ?
O5 Mn4 O6 79.2(3) . . ?
O5 Mn4 O52 104.1(5) . . ?
O4 Mn3 O25 95.8(3) 3_666 . ?
O4 Mn3 O51 88.1(5) 3_666 . ?
O4 Mn3 O1P 106.0(4) 3_666 . ?
O25 Mn3 O51 87.8(5) . . ?
O25 Mn3 O1P 88.1(4) . . ?
O5 Mn3 O4 80.7(3) 3_666 3_666 ?
O5 Mn3 O25 174.2(3) 3_666 . ?
O5 Mn3 O51 87.4(6) 3_666 . ?
O5 Mn3 O1P 97.4(4) 3_666 . ?
O26 Mn3 O4 168.1(3) . 3_666 ?
O26 Mn3 O25 79.8(3) . . ?
O26 Mn3 O5 102.7(3) . 3_666 ?
O26 Mn3 O51 80.8(6) . . ?
O26 Mn3 O1P 85.0(4) . . ?
O1P Mn3 O51 165.7(6) . . ?
O30 Mn7 O10 92.9(3) . . ?
O30 Mn7 O57 103.1(6) . . ?
O10 Mn7 O57 97.0(6) . . ?
O29 Mn7 O30 79.4(3) . . ?
O29 Mn7 O10 162.8(4) . . ?
O29 Mn7 O57 99.7(6) . . ?
O11 Mn7 O30 159.7(5) . . ?
O11 Mn7 O10 79.3(3) . . ?
O11 Mn7 O29 102.6(3) . . ?
O11 Mn7 O57 96.5(7) . . ?
O33 Mn9 O59 87.2(6) . . ?
O33 Mn9 O60 98.2(6) . . ?
O13 Mn9 O33 97.5(3) . . ?
O13 Mn9 O59 88.9(6) . . ?
O13 Mn9 O60 89.6(6) . . ?
O32 Mn9 O33 80.3(3) . . ?
O32 Mn9 O13 177.3(4) . . ?
O32 Mn9 O59 89.4(7) . . ?
O32 Mn9 O60 92.3(7) . . ?
O14 Mn9 O33 173.3(5) . . ?
O14 Mn9 O13 79.9(3) . . ?
O14 Mn9 O32 102.2(4) . . ?
O14 Mn9 O59 86.6(7) . . ?
O14 Mn9 O60 87.9(7) . . ?
O60 Mn9 O59 174.5(8) . . ?
O7 Mn5 O15 96.5(3) . . ?
O7 Mn5 O53 91.1(6) . . ?
O15 Mn5 O53 91.2(6) . . ?
O8 Mn5 O7 78.6(3) . . ?
O8 Mn5 O15 173.6(3) . . ?
O8 Mn5 O53 93.0(6) . . ?
O14 Mn5 O7 174.5(5) . . ?
O14 Mn5 O15 80.6(3) . . ?
O14 Mn5 O8 104.1(3) . . ?
O14 Mn5 O53 93.6(7) . . ?
O12 Mn8 O58 88.0(6) 3_666 . ?
O21 Mn8 O12 95.8(3) . 3_666 ?
O21 Mn8 O58 83.5(5) . . ?
O20 Mn8 O12 173.8(5) . 3_666 ?
O20 Mn8 O21 79.9(3) . . ?
O20 Mn8 O58 87.2(6) . . ?
O11 Mn8 O12 80.4(3) 3_666 3_666 ?
O11 Mn8 O21 173.7(5) 3_666 . ?
O11 Mn8 O20 103.6(3) 3_666 . ?
O11 Mn8 O58 91.4(6) 3_666 . ?
O9 Mn6 O56 90.0(7) . . ?
O9 Mn6 O1AA 93.3(7) . . ?
O31 Mn6 O9 93.6(3) . . ?
O31 Mn6 O56 82.2(7) . . ?
O31 Mn6 O1AA 102.4(7) . . ?
O8 Mn6 O9 79.3(3) . . ?
O8 Mn6 O31 167.0(4) . . ?
O8 Mn6 O56 86.9(7) . . ?
O8 Mn6 O1AA 89.0(7) . . ?
O32 Mn6 O9 168.2(5) . . ?
O32 Mn6 O31 80.5(3) . . ?
O32 Mn6 O8 104.3(4) . . ?
O32 Mn6 O56 79.0(7) . . ?
O32 Mn6 O1AA 98.0(7) . . ?
O1AA Mn6 O56 174.2(8) . . ?
C83 O27 Mn10 110.1(6) . . ?
C49 O16 Mn4 109.8(6) . . ?
C3 O3 Mn2 112.6(5) . . ?
C51 O18 Mn10 111.5(6) . 3_666 ?
C11 O6 Mn4 111.4(6) . . ?
C63 O22 Mn1 113.1(6) . 3_666 ?
C65 O24 Mn12 111.9(5) . . ?
C1 O1 Mn1 110.6(6) . . ?
C105 O36 Mn2 110.5(6) . 3_666 ?
C9 O4 Mn3 112.0(7) . 3_666 ?
C81 O25 Mn3 109.8(6) . . ?
C103 O34 Mn12 110.9(6) . . ?
C91 O30 Mn7 110.0(6) . . ?
C18 O9 Mn6 110.9(6) . . ?
C16 O7 Mn5 112.6(6) . . ?
C23 O10 Mn7 110.2(6) . . ?
Mn12 O23 Mn1 135.2(4) . 3_666 ?
C64 O23 Mn12 112.2(6) . . ?
C64 O23 Mn1 112.6(6) . 3_666 ?
Mn4 O17 Mn10 135.5(4) . 3_666 ?
C50 O17 Mn10 111.8(6) . 3_666 ?
C50 O17 Mn4 112.1(6) . . ?
Mn4 O5 Mn3 136.9(4) . 3_666 ?
C10 O5 Mn4 111.6(6) . . ?
C10 O5 Mn3 109.9(6) . 3_666 ?
C56 O19 Mn11 111.8(6) . 3_666 ?
C43 O15 Mn5 110.7(6) . . ?
C96 O31 Mn6 112.0(7) . . ?
Mn1 O2 Mn2 133.2(3) . . ?
C2 O2 Mn2 113.1(6) . . ?
C2 O2 Mn1 111.1(6) . . ?
C89 O28 Mn11 110.1(6) . . ?
C98 O33 Mn9 110.6(6) . . ?
C25 O12 Mn8 110.7(6) . 3_666 ?
C41 O13 Mn9 111.2(7) . . ?
C58 O21 Mn8 113.7(6) . . ?
Mn10 O26 Mn3 133.8(4) . . ?
C82 O26 Mn10 113.4(7) . . ?
C82 O26 Mn3 112.1(7) . . ?
Mn12 O35 Mn2 135.3(4) . 3_666 ?
C104 O35 Mn2 111.4(6) . 3_666 ?
C104 O35 Mn12 113.1(6) . . ?
C71 O41 Mn10 120.1(8) . 1_554 ?
Mn7 O29 Mn11 134.9(4) . . ?
C90 O29 Mn11 111.3(6) . . ?
C90 O29 Mn7 112.0(6) . . ?
Mn11 O20 Mn8 135.6(5) 3_666 . ?
C57 O20 Mn11 111.0(7) . 3_666 ?
C57 O20 Mn8 112.6(7) . . ?
C51 C52 C53 117.7(9) . . ?
C51 C52 C54 120.3(9) . . ?
C53 C52 C54 121.9(9) . . ?
Mn6 O8 Mn5 134.1(4) . . ?
C17 O8 Mn5 113.3(7) . . ?
C17 O8 Mn6 112.5(7) . . ?
C52 C51 O18 121.5(9) . . ?
C52 C51 C50 122.2(9) . . ?
C50 C51 O18 116.2(9) . . ?
O27 C83 C84 121.7(10) . . ?
O27 C83 C82 119.2(9) . . ?
C84 C83 C82 119.1(11) . . ?
C1 C6 C28 121.2(9) . . ?
C5 C6 C1 116.8(10) . . ?
C5 C6 C28 121.8(8) . . ?
C11 C12 C14 123.1(10) . . ?
C11 C12 C13 115.1(9) . . ?
C13 C12 C14 121.7(10) . . ?
C6 C1 O1 120.9(9) . . ?
C2 C1 O1 117.0(8) . . ?
C2 C1 C6 122.0(10) . . ?
C83 C84 C87 120.4(10) . . ?
C83 C84 C85 118.6(10) . . ?
C85 C84 C87 121.0(9) . . ?
O6 C11 C12 120.7(9) . . ?
O6 C11 C10 117.0(9) . . ?
C10 C11 C12 122.2(10) . . ?
O16 C49 C50 116.5(9) . . ?
C48 C49 O16 123.0(9) . . ?
C48 C49 C50 120.4(10) . . ?
O4 C9 C10 116.5(9) . . ?
C8 C9 O4 122.5(10) . . ?
C8 C9 C10 120.8(10) . . ?
C9 C8 C13 118.3(10) . . ?
C9 C8 C7 120.5(9) . . ?
C13 C8 C7 121.1(9) . . ?
C64 C65 O24 116.9(9) . . ?
C66 C65 O24 123.6(8) . . ?
C66 C65 C64 119.6(10) . . ?
O3 C3 C2 117.0(8) . . ?
O3 C3 C4 124.0(9) . . ?
C4 C3 C2 119.0(9) . . ?
C84 C87 H87 105.6 . . ?
C84 C87 C88 109.2(8) . . ?
C88 C87 H87 105.6 . . ?
C109 C87 C84 116.4(9) . . ?
C109 C87 H87 105.6 . . ?
C109 C87 C88 113.5(8) . . ?
C45 C44 C47 122.3(10) . . ?
C43 C44 C47 119.0(9) . . ?
C43 C44 C45 118.6(9) . . ?
C20 C19 C21 122.2(9) . . ?
C18 C19 C20 117.3(10) . . ?
C18 C19 C21 120.5(9) . . ?
C95 C100 H100 117.5 . . ?
C99 C100 H100 117.5 . . ?
C99 C100 C95 124.9(10) . . ?
C49 C48 C53 118.4(9) . . ?
C49 C48 C47 121.0(9) . . ?
C53 C48 C47 120.6(9) . . ?
Mn7 O11 Mn8 133.4(5) . 3_666 ?
C24 O11 Mn7 112.0(8) . . ?
C24 O11 Mn8 111.6(7) . 3_666 ?
C52 C53 C48 121.8(10) . . ?
C52 C53 H53 119.1 . . ?
C48 C53 H53 119.1 . . ?
C27 C22 C21 121.3(8) . . ?
C27 C22 C23 118.3(9) . . ?
C23 C22 C21 120.2(9) . . ?
C12 C14 H14 105.0 . . ?
C12 C14 C15 111.3(7) . . ?
C12 C14 C32 116.7(9) . . ?
C15 C14 H14 105.0 . . ?
C32 C14 H14 105.0 . . ?
C32 C14 C15 112.6(8) . . ?
O2 C2 C3 117.7(9) . . ?
C1 C2 O2 121.9(9) . . ?
C1 C2 C3 120.4(9) . . ?
C22 C27 H27 117.8 . . ?
C22 C27 C26 124.4(9) . . ?
C26 C27 H27 117.8 . . ?
C6 C28 H28 106.2 . . ?
C26 C28 C6 110.3(8) . . ?
C26 C28 H28 106.2 . . ?
C26 C28 C38 113.5(8) . . ?
C38 C28 C6 113.7(8) . . ?
C38 C28 H28 106.2 . . ?
C19 C20 H20 118.6 . . ?
C15 C20 C19 122.9(9) . . ?
C15 C20 H20 118.6 . . ?
O34 C103 C104 118.2(9) . . ?
O34 C103 C102 121.9(8) . . ?
C104 C103 C102 119.9(10) . . ?
C105 C106 C107 118.5(10) . . ?
C105 C106 C108 120.3(9) . . ?
C107 C106 C108 121.1(9) . . ?
C85 C86 C81 116.3(10) . . ?
C85 C86 C108 123.9(9) . . ?
C81 C86 C108 119.8(9) . . ?
C27 C26 C28 123.2(8) . . ?
C25 C26 C27 115.8(9) . . ?
C25 C26 C28 121.0(9) . . ?
C64 C63 O22 116.7(9) . . ?
C62 C63 O22 124.7(9) . . ?
C62 C63 C64 118.4(9) . . ?
O9 C18 C19 122.7(10) . . ?
O9 C18 C17 116.0(9) . . ?
C17 C18 C19 121.3(9) . . ?
C19 C21 H21 105.1 . . ?
C19 C21 C35 114.8(8) . . ?
C22 C21 C19 110.1(7) . . ?
C22 C21 H21 105.1 . . ?
C22 C21 C35 115.5(9) . . ?
C35 C21 H21 105.1 . . ?
C93 C88 C87 121.1(9) . . ?
C93 C88 C89 118.2(9) . . ?
C89 C88 C87 120.6(9) . . ?
C11 C10 O5 119.3(10) . . ?
C11 C10 C9 119.9(10) . . ?
C9 C10 O5 120.8(9) . . ?
O36 C105 C104 117.0(9) . . ?
C106 C105 O36 122.1(9) . . ?
C106 C105 C104 120.9(9) . . ?
O7 C16 C15 124.3(9) . . ?
O7 C16 C17 115.6(9) . . ?
C15 C16 C17 120.1(10) . . ?
C65 C64 O23 118.9(9) . . ?
C63 C64 O23 118.6(8) . . ?
C63 C64 C65 122.3(9) . . ?
C6 C5 H5 118.3 . . ?
C6 C5 C4 123.4(9) . . ?
C4 C5 H5 118.3 . . ?
Mn6 O32 Mn9 137.5(4) . . ?
C97 O32 Mn9 110.6(8) . . ?
C97 O32 Mn6 111.8(8) . . ?
C63 C62 C67 119.3(10) . . ?
C63 C62 C61 118.8(8) . . ?
C67 C62 C61 121.8(9) . . ?
C41 C46 C45 118.8(10) . . ?
C41 C46 C68 121.2(9) . . ?
C45 C46 C68 119.9(10) . . ?
O17 C50 C51 121.0(9) . . ?
O17 C50 C49 119.8(9) . . ?
C51 C50 C49 119.2(10) . . ?
Mn9 O14 Mn5 135.7(5) . . ?
C42 O14 Mn9 111.9(7) . . ?
C42 O14 Mn5 111.4(7) . . ?
C12 C13 H13 118.2 . . ?
C8 C13 C12 123.6(10) . . ?
C8 C13 H13 118.2 . . ?
C84 C85 C86 123.3(9) . . ?
C84 C85 H85 118.4 . . ?
C86 C85 H85 118.4 . . ?
C62 C67 H67 118.2 . . ?
C62 C67 C66 123.6(10) . . ?
C66 C67 H67 118.2 . . ?
C88 C93 H93 118.4 . . ?
C92 C93 C88 123.1(9) . . ?
C92 C93 H93 118.4 . . ?
C20 C15 C14 122.6(9) . . ?
C20 C15 C16 119.1(9) . . ?
C16 C15 C14 118.2(9) . . ?
C65 C66 C68 120.7(9) . . ?
C67 C66 C65 116.7(9) . . ?
C67 C66 C68 122.4(9) . . ?
O35 C104 C105 120.9(9) . . ?
C103 C104 O35 118.8(9) . . ?
C103 C104 C105 120.2(10) . . ?
C3 C4 C7 118.4(9) . . ?
C5 C4 C3 118.3(9) . . ?
C5 C4 C7 123.1(8) . . ?
C8 C7 C4 110.1(7) . . ?
C8 C7 H7 106.6 . . ?
C4 C7 H7 106.6 . . ?
C29 C7 C8 114.2(9) . . ?
C29 C7 C4 112.1(9) . . ?
C29 C7 H7 106.6 . . ?
C21 C35 H35A 109.1 . . ?
C21 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C21 112.6(10) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C46 C41 O13 122.7(10) . . ?
C46 C41 C42 121.2(10) . . ?
C42 C41 O13 116.2(11) . . ?
C44 C47 C48 109.7(7) . . ?
C44 C47 H47 107.0 . . ?
C44 C47 C69 112.5(9) . . ?
C48 C47 H47 107.0 . . ?
C48 C47 C69 113.1(9) . . ?
C69 C47 H47 107.0 . . ?
C59 C60 H60 118.4 . . ?
C59 C60 C55 123.2(10) . . ?
C55 C60 H60 118.4 . . ?
C44 C45 C46 121.9(10) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C103 C102 C101 119.6(9) . . ?
C107 C102 C103 118.8(9) . . ?
C107 C102 C101 121.5(10) . . ?
O25 C81 C86 121.9(10) . . ?
C82 C81 O25 117.3(9) . . ?
C82 C81 C86 120.8(10) . . ?
C100 C95 C94 122.6(9) . . ?
C96 C95 C100 116.3(11) . . ?
C96 C95 C94 120.8(10) . . ?
C93 C92 C94 122.8(9) . . ?
C93 C92 C91 116.8(9) . . ?
C91 C92 C94 120.3(8) . . ?
O26 C82 C83 117.6(10) . . ?
C81 C82 O26 120.5(9) . . ?
C81 C82 C83 121.9(10) . . ?
C60 C59 C61 122.0(9) . . ?
C58 C59 C60 117.7(10) . . ?
C58 C59 C61 120.2(9) . . ?
C40 O40 Mn2 134.9(11) . 3_766 ?
C28 C38 H38A 108.5 . . ?
C28 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 C28 115.0(9) . . ?
C39 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
C47 C69 H69A 108.7 . . ?
C47 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 C47 114.3(10) . . ?
C70 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
C60 C55 C54 122.2(9) . . ?
C56 C55 C60 118.4(9) . . ?
C56 C55 C54 119.3(9) . . ?
C87 C109 H10A 109.5 . . ?
C87 C109 H10B 109.5 . . ?
H10A C109 H10B 108.1 . . ?
C110 C109 C87 110.6(9) . . ?
C110 C109 H10A 109.5 . . ?
C110 C109 H10B 109.5 . . ?
C14 C32 H32A 109.0 . . ?
C14 C32 H32B 109.0 . . ?
C14 C32 C33 112.8(10) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C106 C107 H107 119.1 . . ?
C102 C107 C106 121.7(10) . . ?
C102 C107 H107 119.1 . . ?
C95 C94 C92 110.5(8) . . ?
C95 C94 H94 105.9 . . ?
C95 C94 C112 116.2(10) . . ?
C92 C94 H94 105.9 . . ?
C92 C94 C112 111.7(8) . . ?
C112 C94 H94 105.9 . . ?
O19 C56 C55 123.9(9) . . ?
O19 C56 C57 114.9(10) . . ?
C55 C56 C57 121.1(11) . . ?
O15 C43 C44 122.6(9) . . ?
O15 C43 C42 117.6(10) . . ?
C44 C43 C42 119.9(10) . . ?
O28 C89 C88 121.9(9) . . ?
O28 C89 C90 119.4(9) . . ?
C90 C89 C88 118.6(10) . . ?
O20 C57 C56 122.0(10) . . ?
O20 C57 C58 119.9(9) . . ?
C56 C57 C58 118.1(10) . . ?
O30 C91 C92 119.7(9) . . ?
C90 C91 O30 118.2(10) . . ?
C90 C91 C92 122.0(9) . . ?
O12 C25 C26 122.6(10) . . ?
O12 C25 C24 116.6(9) . . ?
C26 C25 C24 120.5(10) . . ?
O29 C90 C89 118.6(10) . . ?
C91 C90 O29 120.2(9) . . ?
C91 C90 C89 121.2(10) . . ?
C100 C99 C101 124.4(10) . . ?
C100 C99 C98 118.6(10) . . ?
C98 C99 C101 116.9(11) . . ?
C106 C108 H108 107.2 . . ?
C86 C108 C106 110.4(8) . . ?
C86 C108 H108 107.2 . . ?
C86 C108 C118 111.6(9) . . ?
C118 C108 C106 112.8(9) . . ?
C118 C108 H108 107.2 . . ?
C62 C61 H61 106.4 . . ?
C62 C61 C75 113.3(9) . . ?
C59 C61 C62 110.5(9) . . ?
C59 C61 H61 106.4 . . ?
C59 C61 C75 113.2(9) . . ?
C75 C61 H61 106.4 . . ?
O8 C17 C18 121.0(9) . . ?
O8 C17 C16 119.7(11) . . ?
C18 C17 C16 119.3(10) . . ?
O31 C96 C95 122.3(11) . . ?
O31 C96 C97 116.8(9) . . ?
C95 C96 C97 120.9(11) . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
C69 C70 C71 110.2(10) . . ?
H70A C70 H70B 108.1 . . ?
C71 C70 H70A 109.6 . . ?
C71 C70 H70B 109.6 . . ?
O14 C42 C41 120.8(10) . . ?
O14 C42 C43 119.6(10) . . ?
C41 C42 C43 119.4(11) . . ?
C102 C101 H101 106.0 . . ?
C102 C101 C115 112.1(9) . . ?
C99 C101 C102 111.9(9) . . ?
C99 C101 H101 106.0 . . ?
C99 C101 C115 114.1(10) . . ?
C115 C101 H101 106.0 . . ?
C46 C68 H68 105.6 . . ?
C66 C68 C46 110.7(8) . . ?
C66 C68 H68 105.6 . . ?
C66 C68 C78 114.0(9) . . ?
C78 C68 C46 114.4(9) . . ?
C78 C68 H68 105.6 . . ?
C7 C29 H29A 108.5 . . ?
C7 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C7 115.2(11) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
O33 C98 C99 123.7(10) . . ?
O33 C98 C97 120.8(10) . . ?
C97 C98 C99 115.4(11) . . ?
C94 C112 H11A 109.9 . . ?
C94 C112 H11B 109.9 . . ?
H11A C112 H11B 108.3 . . ?
C113 C112 C94 108.9(11) . . ?
C113 C112 H11A 109.9 . . ?
C113 C112 H11B 109.9 . . ?
O21 C58 C57 113.4(9) . . ?
C59 C58 O21 124.9(10) . . ?
C59 C58 C57 121.3(9) . . ?
C108 C118 H11C 109.7 . . ?
C108 C118 H11D 109.7 . . ?
C108 C118 H11E 107.8 . . ?
C108 C118 H11F 107.8 . . ?
H11C C118 H11D 108.2 . . ?
H11E C118 H11F 107.1 . . ?
C119 C118 C108 109.9(14) . . ?
C119 C118 H11C 109.7 . . ?
C119 C118 H11D 109.7 . . ?
C19' C118 C108 118.2(16) . . ?
C19' C118 H11E 107.8 . . ?
C19' C118 H11F 107.8 . . ?
C109 C110 H11G 108.6 . . ?
C109 C110 H11H 108.6 . . ?
C109 C110 C111 114.8(10) . . ?
H11G C110 H11H 107.5 . . ?
C111 C110 H11G 108.6 . . ?
C111 C110 H11H 108.6 . . ?
O45 C111 C110 109.9(10) . . ?
O45 C111 H11I 109.7 . . ?
O45 C111 H11J 109.7 . . ?
C110 C111 H11I 109.7 . . ?
C110 C111 H11J 109.7 . . ?
H11I C111 H11J 108.2 . . ?
C61 C75 H75A 108.8 . . ?
C61 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 C61 113.8(11) . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
O32 C97 C96 118.6(10) . . ?
O32 C97 C98 117.5(11) . . ?
C98 C97 C96 123.9(10) . . ?
C68 C78 H78A 105.8 . . ?
C68 C78 H78B 105.8 . . ?
C68 C78 H78C 110.8 . . ?
C68 C78 H78D 110.8 . . ?
C68 C78 C79 126.0(13) . . ?
C68 C78 C79' 104.8(11) . . ?
H78A C78 H78B 106.2 . . ?
H78C C78 H78D 108.9 . . ?
C79 C78 H78A 105.8 . . ?
C79 C78 H78B 105.8 . . ?
C79' C78 H78C 110.8 . . ?
C79' C78 H78D 110.8 . . ?
O41 C71 C70 114.3(11) . . ?
O41 C71 H71A 108.7 . . ?
O41 C71 H71B 108.7 . . ?
C70 C71 H71A 108.7 . . ?
C70 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C38 C39 C40 112.4(11) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C101 C115 H11K 107.7 . . ?
C101 C115 H11L 107.7 . . ?
H11K C115 H11L 107.1 . . ?
C116 C115 C101 118.3(14) . . ?
C116 C115 H11K 107.7 . . ?
C116 C115 H11L 107.7 . . ?
C32 C33 C34 111.5(15) . . ?
C32 C33 C34' 110.0(15) . . ?
C78 C79 H79A 111.3 . . ?
C78 C79 H79B 111.3 . . ?
C78 C79 C80 102.2(14) . . ?
H79A C79 H79B 109.2 . . ?
C80 C79 H79A 111.3 . . ?
C80 C79 H79B 111.3 . . ?
C75 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C77 C76 C75 111.4(18) . . ?
C77 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
O40 C40 C39 118.9(12) . . ?
O40 C40 H40A 107.6 . . ?
O40 C40 H40B 107.6 . . ?
C39 C40 H40A 107.6 . . ?
C39 C40 H40B 107.6 . . ?
H40A C40 H40B 107.0 . . ?
O37 C31 C30 90.4(17) . . ?
C35 C36 H36A 107.2 . . ?
C35 C36 H36B 107.2 . . ?
C35 C36 C37 120.3(15) . . ?
H36A C36 H36B 106.9 . . ?
C37 C36 H36A 107.2 . . ?
C37 C36 H36B 107.2 . . ?
C29 C30 C31 104.7(15) . . ?
C36 C37 O39 101.3(16) . . ?
C112 C113 H11M 110.8 . . ?
C112 C113 H11N 110.8 . . ?
C112 C113 C114 104.9(17) . . ?
H11M C113 H11N 108.8 . . ?
C114 C113 H11M 110.8 . . ?
C114 C113 H11N 110.8 . . ?
C115 C116 C117 97(4) . . ?
C52 C54 H54 106.9 . . ?
C52 C54 C72 113.1(8) . . ?
C55 C54 C52 109.4(8) . . ?
C55 C54 H54 106.9 . . ?
C55 C54 C72 113.2(9) . . ?
C72 C54 H54 106.9 . . ?
C54 C72 H72A 109.2 . . ?
C54 C72 H72B 109.2 . . ?
C54 C72 C73 112.0(9) . . ?
H72A C72 H72B 107.9 . . ?
C73 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C72 C73 C74' 111.4(12) . . ?
C74 C73 C72 107.1(14) . . ?
O43 C77 C76 94(3) . . ?
O38 C34 C33 87.5(11) . . ?
O42 C74 C73 109(2) . . ?
C79 C80 H80A 110.7 . . ?
C79 C80 H80B 110.7 . . ?
O44 C80 C79 105.4(14) . . ?
O44 C80 H80A 110.7 . . ?
O44 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
O42' C74' C73 114.3(18) . . ?
H80C C80' H80D 107.5 . . ?
C79' C80' H80C 108.5 . . ?
C79' C80' H80D 108.5 . . ?
O44' C80' H80C 108.5 . . ?
O44' C80' H80D 108.5 . . ?
O44' C80' C79' 115.2(19) . . ?
O46' C114 C113 96.7(15) . . ?
O46 C114 C113 124(3) . . ?
C78 C79' H79C 110.3 . . ?
C78 C79' H79D 110.3 . . ?
C80' C79' C78 107.0(15) . . ?
C80' C79' H79C 110.3 . . ?
C80' C79' H79D 110.3 . . ?
H79C C79' H79D 108.6 . . ?
O2P C1P C2P 118.5 . . ?
O2P C1P O1P 124.9 . . ?
O1P C1P C2P 116.6 . . ?
C1P C2P C3P 117.0 . . ?
C1P C2P C3'P 125(2) . . ?
C3P C2P C3'P 98(2) . . ?
N1P C2P C1P 111.0 . . ?
N1P C2P C3P 103.4 . . ?
N1P C2P C3'P 99(2) . . ?
C1P O2P Mn2 137.7(7) . 3_666 ?
C1P O1P Mn3 137.1(7) . . ?
C4P C3P C2P 103.5 . . ?
C2P N1P C5P 107.7 . . ?
C5'P N1P C2P 109(2) . . ?
C5'P N1P C5P 57(3) . . ?
C5P C4P C3P 105.5 . . ?
C4P C5P N1P 106.3 . . ?
C5'P C5P N1P 61.1(14) . . ?
C5'P C5P C4P 110(3) . . ?
C3'P C4'P C5'P 96(4) . . ?
C4'P C3'P C2P 109(4) . . ?
N1P C5'P C4'P 109(4) . . ?
C5P C5'P N1P 61.8(15) . . ?
C5P C5'P C4'P 100(5) . . ?
O10 C23 C22 122.9(9) . . ?
O10 C23 C24 116.3(9) . . ?
C24 C23 C22 120.7(10) . . ?
O11 C24 C25 120.5(10) . . ?
O11 C24 C23 119.4(11) . . ?
C23 C24 C25 120.0(10) . . ?
C118 C119 C120 123(3) . . ?
O48 C120 C119 98(2) . . ?
C118 C19' C20' 110(2) . . ?
C19' C20' O48' 109(2) . . ?
O38 C34' C33 98.9(16) . . ?
O47 C117 C116 125(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 O3 2.130(7) . ?
Mn2 O36 2.164(7) 3_666 ?
Mn2 O2 2.113(8) . ?
Mn2 O35 2.087(7) 3_666 ?
Mn2 O40 2.310(10) 3_766 ?
Mn2 O2P 2.27(4) 3_666 ?
Mn12 O24 2.142(7) . ?
Mn12 O34 2.149(7) . ?
Mn12 O23 2.069(8) . ?
Mn12 O35 2.057(7) . ?
Mn12 O63 2.283(10) . ?
Mn12 O64 2.13(2) . ?
Mn1 O22 2.131(7) 3_666 ?
Mn1 O1 2.140(7) . ?
Mn1 O23 2.074(7) 3_666 ?
Mn1 O2 2.092(7) . ?
Mn1 O49 2.355(9) . ?
Mn1 O50 2.275(18) . ?
Mn10 O27 2.142(6) . ?
Mn10 O18 2.159(7) 3_666 ?
Mn10 O17 2.099(7) 3_666 ?
Mn10 O26 2.047(8) . ?
Mn10 O41 2.264(8) 1_556 ?
Mn10 O61 2.294(18) . ?
Mn11 O19 2.138(7) 3_666 ?
Mn11 O28 2.135(7) . ?
Mn11 O29 2.103(7) . ?
Mn11 O20 2.078(9) 3_666 ?
Mn11 O62 2.154(17) . ?
Mn4 O16 2.161(7) . ?
Mn4 O6 2.132(7) . ?
Mn4 O17 2.053(7) . ?
Mn4 O5 2.072(8) . ?
Mn4 O52 2.174(16) . ?
Mn3 O4 2.092(7) 3_666 ?
Mn3 O25 2.161(7) . ?
Mn3 O5 2.085(8) 3_666 ?
Mn3 O26 2.057(8) . ?
Mn3 O51 2.58(2) . ?
Mn3 O1P 2.241(11) . ?
Mn7 O30 2.116(7) . ?
Mn7 O10 2.120(6) . ?
Mn7 O29 2.077(7) . ?
Mn7 O11 2.033(10) . ?
Mn7 O57 2.31(2) . ?
Mn9 O33 2.120(8) . ?
Mn9 O13 2.117(9) . ?
Mn9 O32 2.084(10) . ?
Mn9 O14 2.058(8) . ?
Mn9 O59 2.47(2) . ?
Mn9 O60 2.30(2) . ?
Mn5 O7 2.122(7) . ?
Mn5 O15 2.132(8) . ?
Mn5 O8 2.099(8) . ?
Mn5 O14 2.091(9) . ?
Mn5 O53 2.49(2) . ?
Mn8 O12 2.152(7) 3_666 ?
Mn8 O21 2.105(8) . ?
Mn8 O20 2.100(8) . ?
Mn8 O11 2.080(9) 3_666 ?
Mn8 O58 2.54(2) . ?
Mn6 O9 2.143(8) . ?
Mn6 O31 2.100(7) . ?
Mn6 O8 2.049(8) . ?
Mn6 O32 2.040(9) . ?
Mn6 O56 2.75(3) . ?
Mn6 O1AA 2.35(2) . ?
O27 C83 1.357(12) . ?
O16 C49 1.375(12) . ?
O3 C3 1.375(12) . ?
O18 C51 1.382(11) . ?
O6 C11 1.372(13) . ?
O22 C63 1.381(11) . ?
O24 C65 1.393(12) . ?
O1 C1 1.407(12) . ?
O36 C105 1.381(12) . ?
O4 C9 1.378(12) . ?
O25 C81 1.392(12) . ?
O34 C103 1.358(12) . ?
O30 C91 1.397(12) . ?
O9 C18 1.366(12) . ?
O7 C16 1.387(13) . ?
O10 C23 1.365(12) . ?
O23 C64 1.419(12) . ?
O17 C50 1.362(12) . ?
O5 C10 1.383(13) . ?
O19 C56 1.366(13) . ?
O15 C43 1.363(13) . ?
O31 C96 1.360(13) . ?
O2 C2 1.367(11) . ?
O28 C89 1.347(12) . ?
O33 C98 1.313(14) . ?
O12 C25 1.376(13) . ?
O13 C41 1.379(12) . ?
O21 C58 1.400(12) . ?
O26 C82 1.373(12) . ?
O35 C104 1.370(13) . ?
O45 C111 1.478(15) . ?
O41 C71 1.418(14) . ?
O29 C90 1.349(13) . ?
O20 C57 1.345(14) . ?
C52 C51 1.372(14) . ?
C52 C53 1.387(13) . ?
C52 C54 1.524(14) . ?
O8 C17 1.335(13) . ?
C51 C50 1.382(14) . ?
C83 C84 1.383(14) . ?
C83 C82 1.385(15) . ?
C6 C1 1.404(13) . ?
C6 C28 1.530(14) . ?
C6 C5 1.369(13) . ?
C12 C11 1.398(14) . ?
C12 C14 1.468(13) . ?
C12 C13 1.402(14) . ?
C1 C2 1.324(14) . ?
C84 C87 1.507(14) . ?
C84 C85 1.391(14) . ?
C11 C10 1.380(14) . ?
C49 C48 1.368(14) . ?
C49 C50 1.407(14) . ?
C9 C8 1.362(14) . ?
C9 C10 1.382(15) . ?
C8 C13 1.396(14) . ?
C8 C7 1.535(15) . ?
C65 C64 1.390(13) . ?
C65 C66 1.382(13) . ?
C3 C2 1.421(14) . ?
C3 C4 1.385(13) . ?
C87 H87 1.0000 . ?
C87 C88 1.524(13) . ?
C87 C109 1.497(13) . ?
C44 C47 1.497(13) . ?
C44 C45 1.387(14) . ?
C44 C43 1.378(15) . ?
C19 C20 1.410(13) . ?
C19 C18 1.389(14) . ?
C19 C21 1.508(14) . ?
C100 H100 0.9500 . ?
C100 C95 1.398(15) . ?
C100 C99 1.382(16) . ?
C48 C53 1.419(14) . ?
C48 C47 1.529(14) . ?
O11 C24 1.359(13) . ?
C53 H53 0.9500 . ?
C22 C27 1.359(14) . ?
C22 C21 1.488(13) . ?
C22 C23 1.386(13) . ?
C14 H14 1.0000 . ?
C14 C15 1.538(13) . ?
C14 C32 1.498(13) . ?
C27 H27 0.9500 . ?
C27 C26 1.424(14) . ?
C28 H28 1.0000 . ?
C28 C26 1.512(14) . ?
C28 C38 1.527(13) . ?
C20 H20 0.9500 . ?
C20 C15 1.357(14) . ?
C103 C104 1.370(13) . ?
C103 C102 1.411(14) . ?
C106 C105 1.359(14) . ?
C106 C107 1.412(14) . ?
C106 C108 1.543(15) . ?
C86 C85 1.396(14) . ?
C86 C81 1.402(14) . ?
C86 C108 1.486(15) . ?
C26 C25 1.393(13) . ?
C63 C64 1.374(14) . ?
C63 C62 1.362(13) . ?
C18 C17 1.388(16) . ?
C21 H21 1.0000 . ?
C21 C35 1.536(13) . ?
C88 C93 1.407(14) . ?
C88 C89 1.413(15) . ?
C105 C104 1.402(14) . ?
C16 C15 1.388(14) . ?
C16 C17 1.409(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(14) . ?
O32 C97 1.391(14) . ?
C62 C67 1.374(13) . ?
C62 C61 1.532(15) . ?
C46 C41 1.363(15) . ?
C46 C45 1.409(14) . ?
C46 C68 1.541(15) . ?
O14 C42 1.349(15) . ?
C13 H13 0.9500 . ?
C85 H85 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.382(14) . ?
C93 H93 0.9500 . ?
C93 C92 1.357(13) . ?
C66 C68 1.512(13) . ?
C4 C7 1.546(14) . ?
C7 H7 1.0000 . ?
C7 C29 1.519(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.463(18) . ?
C41 C42 1.379(16) . ?
C47 H47 1.0000 . ?
C47 C69 1.545(15) . ?
C60 H60 0.9500 . ?
C60 C59 1.392(13) . ?
C60 C55 1.396(14) . ?
C45 H45 0.9500 . ?
C102 C107 1.366(14) . ?
C102 C101 1.536(14) . ?
C81 C82 1.369(15) . ?
C95 C94 1.472(15) . ?
C95 C96 1.377(14) . ?
C92 C94 1.520(14) . ?
C92 C91 1.424(15) . ?
C59 C61 1.513(15) . ?
C59 C58 1.339(14) . ?
O40 C40 1.249(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.455(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.479(14) . ?
C55 C56 1.372(15) . ?
C55 C54 1.518(13) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C109 C110 1.488(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.530(13) . ?
C107 H107 0.9500 . ?
C94 H94 1.0000 . ?
C94 C112 1.554(14) . ?
C56 C57 1.377(15) . ?
C43 C42 1.433(15) . ?
C89 C90 1.399(14) . ?
C57 C58 1.466(16) . ?
C91 C90 1.339(15) . ?
C25 C24 1.426(16) . ?
C99 C101 1.494(16) . ?
C99 C98 1.452(15) . ?
C108 H108 1.0000 . ?
C108 C118 1.542(12) . ?
C61 H61 1.0000 . ?
C61 C75 1.549(15) . ?
C96 C97 1.396(17) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.539(17) . ?
C101 H101 1.0000 . ?
C101 C115 1.537(13) . ?
C68 H68 1.0000 . ?
C68 C78 1.514(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(15) . ?
C98 C97 1.394(17) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.52(2) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C118 H11E 0.9900 . ?
C118 H11F 0.9900 . ?
C118 C119 1.455(17) . ?
C118 C19' 1.48(3) . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C110 C111 1.494(16) . ?
C111 H11I 0.9900 . ?
C111 H11J 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.549(14) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 H78C 0.9900 . ?
C78 H78D 0.9900 . ?
C78 C79 1.516(16) . ?
C78 C79' 1.561(16) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.577(18) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.519(13) . ?
O39 C37 1.61(2) . ?
C33 C34 1.796(12) . ?
C33 C34' 1.537(19) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.535(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.513(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C31 O37 1.448(17) . ?
C31 C30 1.599(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.53(3) . ?
C113 H11M 0.9900 . ?
C113 H11N 0.9900 . ?
C113 C114 1.557(18) . ?
C116 C117 1.54(2) . ?
C54 H54 1.0000 . ?
C54 C72 1.527(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.533(10) . ?
C73 C74 1.531(11) . ?
C73 C74' 1.549(18) . ?
C77 O43 1.465(19) . ?
C34 O38 1.502(19) . ?
C74 O42 1.477(18) . ?
O44 C80 1.488(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O42' C74' 1.468(18) . ?
C80' H80C 0.9900 . ?
C80' H80D 0.9900 . ?
C80' C79' 1.514(18) . ?
C80' O44' 1.455(18) . ?
C114 O46' 1.498(19) . ?
C114 O46 1.506(18) . ?
C79' H79C 0.9900 . ?
C79' H79D 0.9900 . ?
C1P C2P 1.5112 . ?
C1P O2P 1.2359 . ?
C1P O1P 1.2561 . ?
C2P C3P 1.5180 . ?
C2P N1P 1.4994 . ?
C2P C3'P 1.56(2) . ?
C3P C4P 1.5093 . ?
N1P C5P 1.5027 . ?
N1P C5'P 1.49(2) . ?
C4P C5P 1.4878 . ?
C5P C5'P 1.43(6) . ?
C4'P C3'P 1.52(2) . ?
C4'P C5'P 1.53(2) . ?
C23 C24 1.379(16) . ?
C119 C120 1.541(19) . ?
O48 C120 1.467(19) . ?
O48' C20' 1.51(3) . ?
C19' C20' 1.51(4) . ?
O38 C34' 1.480(19) . ?
O47 C117 1.48(2) . ?
